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Quantum chemical calculations of the electron center diffusion in MgO crystals
Author(s) -
Popov A. I.,
Kotomin E. A.,
Kuklja M. M.
Publication year - 1996
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221950107
Subject(s) - quantum chemical , diffusion , center (category theory) , electron , materials science , atomic physics , condensed matter physics , chemical physics , chemistry , physics , thermodynamics , crystallography , quantum mechanics , molecule
Large‐scale quantum chemical simulations of the diffusion hops of empty cation and anion vacancies, as well as F + and F centers in MgO crystals have been done. The atomic configurations for 224‐site cluster and charge density distribution are analyzed for the equilibrium and saddle‐point configurations during the defect hops. The relevant activation energy for diffusion increases monotonically in the series V a → F + → F center.